methyl 1-(4-fluorophenyl)-4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate

C25H29FN4O3 — CID 126742050

IUPACmethyl 1-(4-fluorophenyl)-4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(N2CCC3(CCCO3)CC2)c2c(C(C)C)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C25H29FN4O3/c1-16(2)22-21-20(29-12-10-25(11-13-29)9-4-14-33-25)15-19(24(31)32-3)27-23(21)30(28-22)18-7-5-17(26)6-8-18/h5-8,15-16H,4,9-14H2,1-3H3
InChIKeyBCSMSHAUKCUBIH-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.62
Rot. Bonds4

About methyl 1-(4-fluorophenyl)-4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate

methyl 1-(4-fluorophenyl)-4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126742050) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is methyl 1-(4-fluorophenyl)-4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluorophenyl)-4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID126742050
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Namemethyl 1-(4-fluorophenyl)-4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(N2CCC3(CCCO3)CC2)c2c(C(C)C)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C25H29FN4O3/c1-16(2)22-21-20(29-12-10-25(11-13-29)9-4-14-33-25)15-19(24(31)32-3)27-23(21)30(28-22)18-7-5-17(26)6-8-18/h5-8,15-16H,4,9-14H2,1-3H3
InChIKeyBCSMSHAUKCUBIH-UHFFFAOYSA-N
XLogP4.62
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-(4-fluorophenyl)-4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate with MolForge

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Related Compounds

methyl 1-(4-fluorophenyl)-4-piperidin-4-yl-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;hydrochloride
CID 126753168
4-[4-(2-ethoxyethyl)-4-fluoropiperidin-1-yl]-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126742699
4-[4-(cyclohexylmethyl)piperidin-1-yl]-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743725
methyl 1-(4-fluorophenyl)-4-(oxane-4-carbonylamino)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126743252
methyl 3-cyclobutyl-4-(3,9-diazaspiro[5.5]undecan-3-yl)-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741626
methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
CID 126742570
methyl 3-cyclobutyl-4-(5-oxa-2-azaspiro[3.5]nonan-2-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126742196
1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743419
N-(dimethylsulfamoyl)-1-(4-fluorophenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxamide
CID 126741598
methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-methoxycarbonylpiperazin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
CID 126742200
methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741878
methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;molecular hydrogen
CID 145290351

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-fluorophenyl)-4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of methyl 1-(4-fluorophenyl)-4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (CID 126742050) is methyl 1-(4-fluorophenyl)-4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 1-(4-fluorophenyl)-4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 1-(4-fluorophenyl)-4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is COC(=O)c1cc(N2CCC3(CCCO3)CC2)c2c(C(C)C)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of methyl 1-(4-fluorophenyl)-4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is BCSMSHAUKCUBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-16(2)22-21-20(29-12-10-25(11-13-29)9-4-14-33-25)15-19(24(31)32-3)27-23(21)30(28-22)18-7-5-17(26)6-8-18/h5-8,15-16H,4,9-14H2,1-3H3.
What are the key properties of methyl 1-(4-fluorophenyl)-4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
methyl 1-(4-fluorophenyl)-4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 452.53 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-fluorophenyl)-4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126742050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).